def _allocate_phonon(self):
primitive_lattice = np.linalg.inv(self._primitive.cell)
self._grid_address, self._bz_map = get_bz_grid_address(
self._mesh, primitive_lattice, with_boundary=True)
num_band = len(self._primitive) * 3
num_grid = len(self._grid_address)
self._phonon_done = np.zeros(num_grid, dtype='byte')
self._frequencies = np.zeros((num_grid, num_band), dtype='double')
itemsize = self._frequencies.itemsize
self._eigenvectors = np.zeros((num_grid, num_band, num_band),
dtype=("c%d" % (itemsize * 2)))
def set_grid_point(self, grid_point):
self._grid_point = grid_point
self._grid_points = np.arange(np.prod(self._mesh), dtype='uintp')
if self._grid_address is None:
primitive_lattice = np.linalg.inv(self._primitive.cell)
self._grid_address, self._bz_map = get_bz_grid_address(
self._mesh, primitive_lattice, with_boundary=True)
if self._phonon_done is None:
self._allocate_phonon()
def set_grid_point(self, grid_point):
self._grid_point = grid_point
num_band = self._primitive.get_number_of_atoms() * 3
if self._band_indices is None:
self._band_indices = np.arange(num_band, dtype='intc')
else:
self._band_indices = np.array(self._band_indices, dtype='intc')
self._grid_points = np.arange(np.prod(self._mesh), dtype='uintp')
if self._grid_address is None:
primitive_lattice = np.linalg.inv(self._primitive.get_cell())
self._grid_address, self._bz_map = get_bz_grid_address(
self._mesh, primitive_lattice, with_boundary=True)
if self._phonon_done is None:
self._allocate_phonon()